GENERAL INFO

Title: 000260856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -644.700318922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1215 2.8934 -0.0009 9.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9081 -87.4123 -88.2574 -1.8583 0.0033 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -644.700318323 Eh
Zero-point correction 0.144744 Eh
Thermal correction to Energy 0.156598 Eh
Thermal correction to Enthalpy 0.157542 Eh
Thermal correction to Gibbs Free Energy 0.106138 Eh
Sum of electronic and zero-point Energies -644.555574 Eh
Sum of electronic and thermal Energies -644.543720 Eh
Sum of electronic and thermal Enthalpies -644.542776 Eh
Sum of electronic and thermal Free Energies -644.594180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1245 -2.8840 0.0009 9.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1644 -87.4492 -88.2574 2.1119 -0.0036 0.0055

Report data Creative Commons License
This HTML file Creative Commons License